Molecular dynamics with coupling to an external bath
In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for stu...
Publications
Explore 10,000 academic publications
Showing 12 of
10,000 publications
A Novel Coronavirus from Patients with Pneumonia in China, 2019
In December 2019, a cluster of patients with pneumonia of unknown cause was linked to a seafood wholesale market in Wuhan, China. A previously unknown betacoronavirus was discov...
Neural Networks: A Comprehensive Foundation
From the Publisher: This book represents the most comprehensive treatment available of neural networks from an engineering perspective. Thorough, well-organized, and completely...
Rethinking the Inception Architecture for Computer Vision
Convolutional networks are at the core of most state of-the-art computer vision solutions for a wide variety of tasks. Since 2014 very deep convolutional networks started to bec...
<i>OLEX2</i>: a complete structure solution, refinement and analysis program
New software, OLEX2 , has been developed for the determination, visualization and analysis of molecular crystal structures. The software has a portable mouse-driven workflow-ori...
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Abstract A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed. It is based on Becke's p...
Preparation of Graphitic Oxide
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPreparation of Graphitic OxideWilliam S. Hummers Jr. and Richard E. OffemanCite this: J. Am. Chem. Soc. 1958, 80, 6, 1339Publication ...
Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems
An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented. The method is based on interpolation of the reciprocal space Ewald su...
Bowling alone: the collapse and revival of American community
BOWLING ALONE warns Americans that their stock of social capital, the very fabric of their connections with each other, has been accelerating down. Putnam describes the resultin...